benzylN-[(1R)-2-[[(1S)-2-[(1-diphenoxyphosphoryl-5-guanidino-pentyl)amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

CovInDB Inhibitor

CI002210

Name

benzylN-[(1R)-2-[[(1S)-2-[(1-diphenoxyphosphoryl-5-guanidino-pentyl)amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

Molecular Formula

C₃₂H₄₁N₆O₈P

Molecular Weight

668.27 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1R)-2-[[(1S)-2-[(1-diphenoxyphosphoryl-5-guanidino-pentyl)amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

InChI

InChI=1S/C32H41N6O8P/c1-23(36-30(41)27(21-39)37-32(42)44-22-24-13-5-2-6-14-24)29(40)38-28(19-11-12-20-35-31(33)34)47(43,45-25-15-7-3-8-16-25)46-26-17-9-4-10-18-26/h2-10,13-18,23,27-28,39H,11-12,19-22H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H4,33,34,35)/t23-,27+,28?/m0/s1

InChI Key

OBPJXHFJSMZTQB-QFIHXRDCSA-N

Canonical SMILES

C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

668.27 g/mol

Computed by RDKit

logP

1.77

Computed by ALOGPS

logS

-5.25

Computed by ALOGPS

Heavy Atom Count

47

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

18

Computed by RDKit

Topological Polar Surface Area

216.69 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.